LLI

(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

Created:2016-10-21
Last modified:  2017-11-01

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count75
Aromatic Bond Count6
2D diagram of LLI

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Chemical Component Summary

Name(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Systematic Name (OpenEye OEToolkits)(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
FormulaC27 H36 N4 O4
Molecular Weight480.599
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
SMILESOpenEye OEToolkits2.0.6COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5
Canonical SMILESCACTVS3.385 COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
InChIInChI1.03 InChI=1S/C27H36N4O4/c1-34-23-13-12-19(18-24(23)35-17-16-30-15-14-28-27(30)33)25-21-10-6-7-11-22(21)26(32)31(29-25)20-8-4-2-3-5-9-20/h6-7,12-13,18,20-22H,2-5,8-11,14-17H2,1H3,(H,28,33)/t21-,22+/m0/s1
InChIKeyInChI1.03 YLCZKQRIIGKMHV-FCHUYYIVSA-N

Related Resource References

Resource NameReference
PubChem 137349695